Research workbench
Crystal structure of the catalase-peroxidase (katg) D137S mutant from mycobacterium tuberculosis
Analyse Crystal structure of the catalase-peroxidase (katg) D137S mutant from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4C50
- Type
- protein
- Length
- 1,432 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- Q08129
- Ligands
- HEM, GLC
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catalase-peroxidase (EC 1.11.1.21) | protein | 716 | 46% helix, 7% strand | Q08129 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.82 | 0.87 | 64 | HEM |
| 2 | 600 | 0.82 | 0.86 | 56 | HEM |
| 3 | 243 | 0.80 | 0.92 | 35 | empty |
| 4 | 246 | 0.79 | 0.92 | 33 | empty |
| 5 | 85 | 0.75 | 0.97 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 4828 Ų buried · 52 hydrogen bonds · protein-protein
Compared structures
- 4C50 · Crystal Structure of the Catalase-Peroxidase (KatG) D137S mutant from Mycobacterium… · the same entry in another collection · chain B against B, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q08129
- Elsewhere: RCSB PDB 4C50 · PDBe 4C50 · UniProt Q08129
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